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ML267

CAT: 0931-T64340-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T64340-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1542213-67-1
Target
Others, Antibacterial
Related Pathways
Microbiology/Virology, Others
Purity
0.998
Bioactivity
ML267 (4- (3-chloro-5- (trifluoromethyl) pyridin-2-yl) -N- (4-methoxypyridin-2-yl) piperazine-1-carbothioamide trifluoroacetate) is a potent inhibitor of bacterial phosphopantetheinyl transferase that attenuates secondary metabolism and thwarts bacterial growth[1].
Smiles
S=C(N1CCN(C2=NC=C(C(F)(F)F)C=C2Cl)CC1)NC3=NC=CC(OC)=C3.O=C(O)C(F)(F)F
Molecular Formula
C19H18ClF6N5O3S
Molecular Weight
545.89
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)-N-(4-methoxypyridin-2-yl)piperazine-1-carbothioamide trifluoroacetate
CAS Number1542213-67-1
PubChem CID60138143
IUPAC Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-methoxy-2-pyridinyl)piperazine-1-carbothioamide;2,2,2-trifluoroacetic acid
Molecular FormulaC19H18ClF6N5O3S
Molecular Weight545.9
Topological Polar Surface Area123
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count3
Heavy Atom Count35
Formal Charge0
Complexity619
SMILES
COC1=CC(=NC=C1)NC(=S)N2CCN(CC2)C3=C(C=C(C=N3)C(F)(F)F)Cl.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C17H17ClF3N5OS.C2HF3O2/c1-27-12-2-3-22-14(9-12)24-16(28)26-6-4-25(5-7-26)15-13(18)8-11(10-23-15)17(19,20)21;3-2(4,5)1(6)7/h2-3,8-10H,4-7H2,1H3,(H,22,24,28);(H,6,7)
InChIKey
JYBCQVLONAEAQQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)-N-(4-methoxypyridin-2-yl)piperazine-1-carbothioamide trifluoroacetate
CAS: 1542213-67-1
CID: 60138143
Formula: C19H18ClF6N5O3S
MW: 545.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight545.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count3
Exact Mass545.0723073
Monoisotopic Mass545.0723073
Topological Polar Surface Area123 Ų
Heavy Atom Count35
Formal Charge0
Complexity619
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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